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PUBCHEM-ZINC05599070

 MMsINC code: MMs03319051
Type: Neutral
Formula: C13H29NO
SMILES:   OCC(NC(CC(C)C)CC(C)C)CC
InChI:   InChI=1/C13H29NO/c1-6-12(9-15)14-13(7-10(2)3)8-11(4)5/h10-15H,6-9H2,1-5H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.381 g/mol  logS: -2.80276  SlogP: 2.8077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245658  Sterimol/B1: 2.3629  Sterimol/B2: 2.81699  Sterimol/B3: 4.9401
  Sterimol/B4: 6.59136  Sterimol/L: 12.0146 
 
 Surface and Volume Properties
  Accessible surface: 465.251  Positive charged surface: 351.949  Negative charged surface: 113.301  Volume: 257
  Hydrophobic surface: 328.642  Hydrophilic surface: 136.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03319052
PUBCHEM-ZINC05599070